9-(4-[1,4']Bipiperidinyl-1'-yl-butyl)-2-phenylamino-1,9-dihydro-purin-6-one dihydrochloride

ID: ALA556363

Chembl Id: CHEMBL556363

PubChem CID: 135476602

Max Phase: Preclinical

Molecular Formula: C25H37Cl2N7O

Molecular Weight: 449.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCC(N2CCCCC2)CC1

Standard InChI:  InChI=1S/C25H35N7O.2ClH/c33-24-22-23(28-25(29-24)27-20-9-3-1-4-10-20)32(19-26-22)16-8-7-13-30-17-11-21(12-18-30)31-14-5-2-6-15-31;;/h1,3-4,9-10,19,21H,2,5-8,11-18H2,(H2,27,28,29,33);2*1H

Standard InChI Key:  HZJRKSLUJFXSBO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 449.60

Molecular Weight (Monoisotopic): 449.2903

AlogP: 4.01

#Rotatable Bonds: 8

Polar Surface Area: 82.34

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.57

CX Basic pKa: 10.01

CX LogP: 3.59

CX LogD: 0.91

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: -1.35

References

1. Manikowski A, Verri A, Lossani A, Gebhardt BM, Gambino J, Focher F, Spadari S, Wright GE..  (2005)  Inhibition of herpes simplex virus thymidine kinases by 2-phenylamino-6-oxopurines and related compounds: structure-activity relationships and antiherpetic activity in vivo.,  48  (11): [PMID:15916444] [10.1021/jm049059x]

Source

Source(1):

• Scientific Literature